Methyl 1-benzothiophene-2-sulfonate

C₉H₈O₃S₂ — CID 89056297

About Methyl 1-benzothiophene-2-sulfonate

Methyl 1-benzothiophene-2-sulfonate (PubChem CID 89056297) has the molecular formula C₉H₈O₃S₂ and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 1-benzothiophene-2-sulfonate.

Molecular Properties

• Compound Name: Methyl 1-benzothiophene-2-sulfonate
• PubChem CID: 89056297
• Molecular Formula: C₉H₈O₃S₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 227.99
• IUPAC Name: methyl 1-benzothiophene-2-sulfonate
• SMILES: COS(=O)(=O)c1cc2ccccc2s1
• InChI: InChI=1S/C9H8O3S2/c1-12-14(10,11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3
• InChIKey: GNLIHUPCFSBOOZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.29
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 1-benzothiophene-2-sulfonate?

The IUPAC name of Methyl 1-benzothiophene-2-sulfonate (CID 89056297) is methyl 1-benzothiophene-2-sulfonate.

What is the SMILES notation for Methyl 1-benzothiophene-2-sulfonate?

The canonical SMILES for Methyl 1-benzothiophene-2-sulfonate is COS(=O)(=O)c1cc2ccccc2s1.

What is the InChIKey of Methyl 1-benzothiophene-2-sulfonate?

The InChIKey is GNLIHUPCFSBOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S2/c1-12-14(10,11)9-6-7-4-2-3-5-8(7)13-9/h2-6H,1H3.

What are the key properties of Methyl 1-benzothiophene-2-sulfonate?

Methyl 1-benzothiophene-2-sulfonate has a molecular weight of 228.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 1-benzothiophene-2-sulfonate is sourced from PubChem (CID 89056297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89056297 — identifiers, structure, computed properties (public domain)

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